3-[(4-chloro-1H-pyrazol-1-yl)methyl]-4-methoxybenzaldehyde

• ChemBase ID: 31288
• Molecular Formular: C12H11ClN2O2
• Molecular Mass: 250.68094
• Monoisotopic Mass: 250.05090528
• SMILES: n1(ncc(c1)Cl)Cc1c(ccc(c1)C=O)OC
• Canonical SMILES: COc1ccc(cc1Cn1ncc(c1)Cl)C=O
• InChI: InChI=1S/C12H11ClN2O2/c1-17-12-3-2-9(8-16)4-10(12)6-15-7-11(13)5-14-15/h2-5,7-8H,6H2,1H3
• InChIKey: ARORRNAWEHMGNN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(4-chloro-1H-pyrazol-1-yl)methyl]-4-methoxybenzaldehyde
• IUPAC Traditional name: 3-[(4-chloropyrazol-1-yl)methyl]-4-methoxybenzaldehyde
• Synonyms: 3-[(4-chloro-1H-pyrazol-1-yl)methyl]-4-methoxybenzaldehyde; 3-(4-Chloro-pyrazol-1-ylmethyl)-4-methoxy-benzaldehyde

Database IDs

• MDL Number: MFCD01114953
• PubChem SID: 160994595
• PubChem CID: 3589177

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.2844412
• LogD (pH = 7.4): 2.2844546
• Log P: 2.2844548
• Molar Refractivity: 77.426 cm^3
• Polarizability: 24.833464 Å^3
• Polar Surface Area: 44.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.658

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%